5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile

C18H10F6N2O — CID 21318138

IUPAC5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile
SMILESN#Cc1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1-c1ccccc1
InChIInChI=1S/C18H10F6N2O/c19-17(20,21)16(27,18(22,23)24)11-6-7-13-12(8-11)15(14(9-25)26-13)10-4-2-1-3-5-10/h1-8,26-27H
InChIKeyPGHJHHOKIJPDJI-UHFFFAOYSA-N
MW384.28 g/mol
LogP5.02
Rot. Bonds2

About 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile

5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile (PubChem CID 21318138) has the molecular formula C18H10F6N2O and a molecular weight of 384.28 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile
PubChem CID21318138
Molecular FormulaC18H10F6N2O
Molecular Weight384.28 g/mol
Exact Mass384.07
IUPAC Name5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile
SMILESN#Cc1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1-c1ccccc1
InChIInChI=1S/C18H10F6N2O/c19-17(20,21)16(27,18(22,23)24)11-6-7-13-12(8-11)15(14(9-25)26-13)10-4-2-1-3-5-10/h1-8,26-27H
InChIKeyPGHJHHOKIJPDJI-UHFFFAOYSA-N
XLogP5.02
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile (CID 21318138) is 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile is N#Cc1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1-c1ccccc1.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile?
The InChIKey is PGHJHHOKIJPDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2O/c19-17(20,21)16(27,18(22,23)24)11-6-7-13-12(8-11)15(14(9-25)26-13)10-4-2-1-3-5-10/h1-8,26-27H.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile?
5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile has a molecular weight of 384.28 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-phenyl-1H-indole-2-carbonitrile is sourced from PubChem (CID 21318138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).